Molecule ID: mol356
SMILES: Nc1ccc(C(=O)O)c(O)c1
InChI: InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.68 | IUPAC digitized pKa | 1 » 0 |
| 1.78 | IUPAC digitized pKa | 1 » 0 |
| 1.80 | QSARToolbox | 1 » 0 |
| 1.80 | QSARToolbox | 1 » 0 |
| 1.80 | IUPAC digitized pKa | 1 » 0 |
| 1.85 | AttenGpKa training set | 1 » 0 |
| 1.99 | OCHEM | 1 » 0 |
| 1.99 | OCHEM | 1 » 0 |
| 1.99 | QSARToolbox | 1 » 0 |
| 1.99 | QSARToolbox | 1 » 0 |
| 2.02 | IUPAC digitized pKa | 1 » 0 |
| 2.05 | QSARToolbox | 1 » 0 |
| 2.05 | IUPAC digitized pKa | 1 » 0 |
| 2.05 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 2.05 | OCHEM | 1 » 0 |
| 2.05 | OCHEM | 1 » 0 |
| 2.50 | QSARToolbox | 1 » 0 |
| 3.40 | OCHEM | 0 » -1 |
| 3.40 | Settimo | 0 » -1 |
| 3.40 | Settimo | 0 » -1 |
| 3.52 | OCHEM | 0 » -1 |
| 3.52 | Baltruschat ChEMBL | 0 » -1 |
| 3.61 | AttenGpKa training set | 0 » -1 |
| 3.62 | OCHEM | 0 » -1 |
| 3.62 | Baltruschat ChEMBL | 0 » -1 |
| 3.63 | IUPAC digitized pKa | 0 » -1 |
| 3.63 | OCHEM | 0 » -1 |
| 3.63 | IUPAC digitized pKa | 0 » -1 |
| 3.65 | QSARToolbox | 0 » -1 |
| 3.65 | QSARToolbox | 0 » -1 |
| 3.66 | IUPAC digitized pKa | 0 » -1 |
| 3.66 | IUPAC digitized pKa | 0 » -1 |
| 3.66 | Organic Oxygen Acids and Nitrogen Bases | 0 » -1 |
| 3.66 | OCHEM | 0 » -1 |
| 3.66 | OCHEM | 0 » -1 |
| 3.66 | OCHEM | 0 » -1 |
| 3.66 | OCHEM | 0 » -1 |
| 3.66 | QSARToolbox | 0 » -1 |
| 3.73 | IUPAC digitized pKa | 0 » -1 |
| 3.92 | OCHEM | 0 » -1 |
| 3.92 | OCHEM | 0 » -1 |
| 3.92 | QSARToolbox | 0 » -1 |
| 3.92 | QSARToolbox | 0 » -1 |
| 4.36 | IUPAC digitized pKa | 0 » -1 |
| 13.33 | QSARToolbox | -1 » -2 |
| 13.74 | QSARToolbox | -1 » -2 |
| 13.74 | QSARToolbox | -1 » -2 |
| 13.74 | IUPAC digitized pKa | -1 » -2 |
| 13.74 | AttenGpKa training set | -1 » -2 |
| 14.00 | IUPAC digitized pKa | -1 » -2 |
| 14.00 | QSARToolbox | -1 » -2 |
| 14.00 | QSARToolbox | -1 » -2 |